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CHEMBLOCK-ZINC06658033

 MMsINC code: MMs00581479
Type: Neutral
Formula: C8H6N4O2
SMILES:   OC(=O)c1cc(ncc1)-n1cnnc1
InChI:   InChI=1/C8H6N4O2/c13-8(14)6-1-2-9-7(3-6)12-4-10-11-5-12/h1-5H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.162 g/mol  logS: -0.72377  SlogP: 0.3605  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.24138e-06  Sterimol/B1: 2.09793  Sterimol/B2: 2.10112  Sterimol/B3: 3.39188
  Sterimol/B4: 5.2641  Sterimol/L: 12.0684 
 
 Surface and Volume Properties
  Accessible surface: 354.795  Positive charged surface: 219.939  Negative charged surface: 134.856  Volume: 162.5
  Hydrophobic surface: 191.546  Hydrophilic surface: 163.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00581480
CHEMBLOCK-ZINC06658033